CID 3061704

79541-68-7

Structural Information

Molecular Formula
C5H9NO6S2
SMILES
CC(C(=O)NCC(=O)O)SS(=O)(=O)O
InChI
InChI=1S/C5H9NO6S2/c1-3(13-14(10,11)12)5(9)6-2-4(7)8/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12)
InChIKey
HMAJPWMZGKMWSD-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylpropanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

242.98714 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.994416 147.8
[M+Na]+ 265.976358 152.2
[M-H]- 241.979864 144.3
[M+NH4]+ 261.020963 162.7
[M+K]+ 281.950298 149.4
[M+H-H2O]+ 225.984400 142.1
[M+HCOO]- 287.985341 155.5
[M+CH3COO]- 302.000991 183.9
[M+Na-2H]- 263.961806 147.7
[M]+ 242.98659142 149.6
[M]- 242.98768858 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.